ErSCl - Pmmn

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Rectangular

Lattice Constant a (Å)

3.946

Lattice Constant b (Å)

5.329

Space Group

Pmmn

Formation Energy (eV/f.u.)

-6.5388

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

62.172

6.814

0.000

yy

6.814

103.813

0.000

zz

0.000

0.000

22.543

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.016201

-0.001063

0.000000

yy

-0.001063

0.009703

0.000000

zz

0.000000

0.000000

0.044360

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-ErSCl_Pmmn.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

56.560

103.066

1.822

Shear Modulus (N/m)

22.543

35.676

1.583

Poisson’s Ratio

0.066

0.307

4.681

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

44.903

42.058

1.822

Shear Modulus (N/m)

30.316

27.628

1.583

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

2.6707

Band Gap (HSE, eV)

4.0810

Ionization Energy (HSE, eV)

-7.540

Electron Affinity (HSE, eV)

-3.459

Effective Mass of Electron Max. (m0)

1.755

Effective Mass of Electron Min. (m0)

0.356

Effective Mass of Hole Max. (m0)

26.306

Effective Mass of Hole Min. (m0)

1.337

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-ErSCl_Pmmn.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-ErSCl_Pmmn.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Er-ErSCl_Pmmn.png ../_images/BAND_PDOS_S-ErSCl_Pmmn.png ../_images/BAND_PDOS_Cl-ErSCl_Pmmn.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-ErSCl_Pmmn.png

4. Optical Spectrums (HSE)

../_images/Optical-ErSCl_Pmmn.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-ErSCl_Pmmn.png

References

Note

For more details of this database, please refer to the following reference.

[1] V. Wang, R.-T. Wang, G. Tang, Y.-Y. Liang, Y. Kawazeo, J. Nara, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, arXiv:1806.04285.

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